2KS6

NMR solution structure of ALG13 --- obtained with iterative CS-Rosetta from backbone NMR data.

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	2D 1H-15N HSQC	0.35 mM [U-13C; U-15N; U-2H] UDP-N-acetylglucosamine transferase subunit ALG13, 20 mM sodium phosphate, 100 mM sodium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.1	6.7	ambient	297
2	3D HNCACB	0.35 mM [U-13C; U-15N; U-2H] UDP-N-acetylglucosamine transferase subunit ALG13, 20 mM sodium phosphate, 100 mM sodium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.1	6.7	ambient	297
3	3D HN(CO)CA	0.35 mM [U-13C; U-15N; U-2H] UDP-N-acetylglucosamine transferase subunit ALG13, 20 mM sodium phosphate, 100 mM sodium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.1	6.7	ambient	297
4	3D HN(COCA)CB	0.35 mM [U-13C; U-15N; U-2H] UDP-N-acetylglucosamine transferase subunit ALG13, 20 mM sodium phosphate, 100 mM sodium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.1	6.7	ambient	297
5	3D 1H-15N NOESY	0.35 mM [U-15N; U-2H; 13C,1H Leu, Val, Ile.CD1 methyl] UDP-N-acetylglucosamine transferase subunit ALG13, 20 mM sodium phosphate, 100 mM sodium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.1	6.7	ambient	297
6	3D 1H-15N NOESY	0.35 mM [U-15N; U-2H; 13C,1H Leu, Val, Ile.cd1 labeled; 1H Phe labeled] UDP-N-acetylglucosamine transferase subunit ALG13, 20 mM sodium phosphate, 100 mM sodium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.1	6.7	ambient	297
7	3D 1H-13C NOESY	0.35 mM [U-15N; U-2H; 13C,1H Leu, Val, Ile.CD1 methyl] UDP-N-acetylglucosamine transferase subunit ALG13, 20 mM sodium phosphate, 100 mM sodium chloride, 0.02 % sodium azide	95% H2O/5% D2O	0.1	6.7	ambient	297
8	3D 1H-13C NOESY	0.35 mM [U-15N; U-2H; 13C,1H Leu, Val, Ile.cd1 labeled; 1H Phe labeled] UDP-N-acetylglucosamine transferase subunit ALG13, 20 mM sodium phosphate, 100 mM sodium chloride, 0.02 % sodium azide	100% D2O	0.1	6.7	ambient	297
9	2D S3-TROSY	0.35 mM [U-13C; U-15N; U-2H] UDP-N-acetylglucosamine transferase subunit ALG13, 20 mM sodium phosphate, 100 mM sodium chloride, 0.02 % sodium azide, 3.5 w/v acrylamide, 3.5 w/v (3-acrylamidopropyl)-trimethylammonium chloride	95% H2O/5% D2O	0.1	6.7	ambient	297

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	600
2	Varian	INOVA	900

NMR Refinement
Method	Details	Software
iterative CS-Rosetta		NMRPipe

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	500
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	processing	NMRPipe		Delaglio, F. et al.
2	data analysis	NMRView		Johnson, B. et al.
3	data analysis	CYANA		Guntert, P. et al.
4	refinement	CS-ROSETTA		Shen, Y. et al.

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.